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CID 29049234

PubChem CID
29049234
Structure
CID 29049234_small.png
Molecular Formula
Status
Non-live
Molecular Weight
316.20 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29049234.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(4-amino-2,6-dichloroanilino)-3-oxopropyl]-(2-cyanoethyl)-methylazanium

2.1.2 InChI

InChI=1S/C13H16Cl2N4O/c1-19(5-2-4-16)6-3-12(20)18-13-10(14)7-9(17)8-11(13)15/h7-8H,2-3,5-6,17H2,1H3,(H,18,20)/p+1

2.1.3 InChIKey

APTHHEWKKQUFNT-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+](CCC#N)CCC(=O)NC1=C(C=C(C=C1Cl)N)Cl

2.2 Molecular Formula

C13H17Cl2N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.20 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
315.0779416 g/mol
Property Name
Monoisotopic Mass
Property Value
315.0779416 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
359
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS